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MnOs8

Alexandria ALEX

Alex-ID: agm005502264 · Space group: I4/mmm (#139)

Basic Information

Formula
MnOs8
Alex-ID
agm005502264
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.05
ų
Cell a
6.0693
Å
Cell b
6.0693
Å
Cell c
6.0693
Å
α angle
95.71
°
β angle
95.71
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOs8
Mn
1.00 · 11.1%
Os
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-97.8762
eV
Raw total energy
-97.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8730
Total magnetisation
1.5809
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

MnOs3 Os

Computed at

2023-03-19 14:00:22.812369

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502264).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005502264
data_agm005502264
_cell_length_a     6.06934
_cell_length_b     6.06934
_cell_length_c     6.06934
_cell_angle_alpha  95.71494
_cell_angle_beta   95.71494
_cell_angle_gamma  143.21054
_cell_volume       127.05257
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.33245 0.33245 1.00000
  Os2 Os 0.00000 0.66755 0.66755 1.00000
  Os3 Os 0.33245 0.00000 0.33245 1.00000
  Os4 Os 0.33370 0.33370 0.66741 1.00000
  Os5 Os 0.33370 0.66630 0.00000 1.00000
  Os6 Os 0.66755 0.00000 0.66755 1.00000
  Os7 Os 0.66630 0.33370 0.00000 1.00000
  Os8 Os 0.66630 0.66630 0.33259 1.00000
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